Ab initio self-consistent calculations of the polarizability and related functions of cubic SiC

被引：6

作者：

Ayma, D ^{[1
]}

Lichanot, A ^{[1
]}

Rérat, M ^{[1
]}

机构：

[1] Univ Pau & Pays Adour, IFR, UMR 5624, Lab Chim Struct, F-64000 Pau, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1999年 / 103卷 / 26期

关键词：

D O I：

10.1021/jp983775r

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Crystalline orbitals obtained by the linear combination of atomic orbitals-self consistent field (LCAO-SCF) method at the Hartree-Fock (HF) and Kohn-Sham (KS) levels, are used to calculate the polarizability and related functions such as dielectric constant, reflectance, and energy loss function (ELF). Comparison of our calculations with experiment leads to a satisfactory agreement. The ELF spectra show clearly the energy ranges corresponding to the electronic excitations of the different orbitals. The carbon K-edge range is accurately analyzed in connection with the density of states.

引用

页码：5441 / 5445

页数：5

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